N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide

C27H32N2O3S2 — CID 3687313

IUPACN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-27(2,3)22-11-15-25(16-12-22)34(31,32)29(23-13-14-23)20-26(30)28(19-24-10-7-17-33-24)18-21-8-5-4-6-9-21/h4-12,15-17,23H,13-14,18-20H2,1-3H3
InChIKeyLQZXIVSFDXLXJG-UHFFFAOYSA-N
MW496.70 g/mol
LogP5.43
Rot. Bonds9

About N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide

N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3687313) has the molecular formula C27H32N2O3S2 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3687313
Molecular FormulaC27H32N2O3S2
Molecular Weight496.70 g/mol
Exact Mass496.19
IUPAC NameN-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C27H32N2O3S2/c1-27(2,3)22-11-15-25(16-12-22)34(31,32)29(23-13-14-23)20-26(30)28(19-24-10-7-17-33-24)18-21-8-5-4-6-9-21/h4-12,15-17,23H,13-14,18-20H2,1-3H3
InChIKeyLQZXIVSFDXLXJG-UHFFFAOYSA-N
XLogP5.43
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[cyclopropyl(quinolin-8-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4998790
N-benzyl-2-[cyclopropyl(2-phenylethenylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4566631
N-benzyl-2-[tert-butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060276
2-[(4-tert-butylphenyl)sulfonyl-(4-methylcyclohexyl)amino]-N,N-diethylacetamide
CID 10251689
N-benzyl-2-[butyl-(4-methylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4562295
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
2-[acetyl(cyclopropylmethyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4600154
N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 47158476
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-2,6-dimethoxybenzamide
CID 1059668
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-tert-butyl-N-(3-methoxypropyl)benzamide
CID 4988651
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 3687313) is N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide is CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)Cc2cccs2)C2CC2)cc1.
What is the InChIKey of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is LQZXIVSFDXLXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S2/c1-27(2,3)22-11-15-25(16-12-22)34(31,32)29(23-13-14-23)20-26(30)28(19-24-10-7-17-33-24)18-21-8-5-4-6-9-21/h4-12,15-17,23H,13-14,18-20H2,1-3H3.
What are the key properties of N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 496.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3687313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).